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2016--Wilson-S-R-Mendelev-M-I--fictional-W

Citation: S.R. Wilson, and M.I. Mendelev (2016), "A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals", The Journal of Chemical Physics, 144(14), 144707. DOI: 10.1063/1.4946032.
Abstract: We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

Notes: This listing is for the W2 parameterization listed in the reference. This potential is a modification of the 2003--Han-S-Zepeda-Ruiz-L-A-Ackland-G-J-et-al--W potential. This potential was developed to study the effects of the latent heat and the liquid structure on the SLI free energy.Reference information added March 3, 2020.

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Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 7 Dec. 2015 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed.
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Date Created: October 5, 2010 | Last updated: July 17, 2021